4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline

C20H17N3S — CID 26779255

IUPAC4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline
SMILESCc1ccc2sc(-c3ccc(NCc4cccnc4)cc3)nc2c1
InChIInChI=1S/C20H17N3S/c1-14-4-9-19-18(11-14)23-20(24-19)16-5-7-17(8-6-16)22-13-15-3-2-10-21-12-15/h2-12,22H,13H2,1H3
InChIKeyJRORWBXYOZTUBJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.28
Rot. Bonds4

About 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline

4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline (PubChem CID 26779255) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline
PubChem CID26779255
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC Name4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline
SMILESCc1ccc2sc(-c3ccc(NCc4cccnc4)cc3)nc2c1
InChIInChI=1S/C20H17N3S/c1-14-4-9-19-18(11-14)23-20(24-19)16-5-7-17(8-6-16)22-13-15-3-2-10-21-12-15/h2-12,22H,13H2,1H3
InChIKeyJRORWBXYOZTUBJ-UHFFFAOYSA-N
XLogP5.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
5-(1,3-Benzothiazol-2-yl)pyridin-2-amine
CID 4868360
Styryl 7
CID 1549069
6EL8B8Q1UH
CID 46207982
2-(4'-Methylaminophenyl)benzothiazole
CID 9837643
4-(Benzo[d]thiazol-2-yl)-1-benzylpyridin-1-ium bromide
CID 44660009
2-(3-Pyridyl)benzothiazole
CID 235922
4-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 2119428
4-(5-Methyl-1,3-benzothiazol-2-yl)aniline
CID 4568697
2-(4-(Dimethylamino)styryl)-3-methylbenzo(d)thiazol-3-ium
CID 5473542
(E)-2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium
CID 6183972
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 9870827

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline (CID 26779255) is 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline is Cc1ccc2sc(-c3ccc(NCc4cccnc4)cc3)nc2c1.
What is the InChIKey of 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is JRORWBXYOZTUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c1-14-4-9-19-18(11-14)23-20(24-19)16-5-7-17(8-6-16)22-13-15-3-2-10-21-12-15/h2-12,22H,13H2,1H3.
What are the key properties of 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline?
4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 331.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 26779255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).